Abstract
Recently, computational chemistry made great impacts on the catalysts research and development. On the other hand, the construction of new research field "Catalysis Reaction Engineering" by the merge of "Catalysis Chemistry" and "Catalysis Engineering" is strongly demanded. Static first-principles calculation has been employed to clarify the catalytic reaction, while molecular dynamics method has been employed to elucidate transport phenomena. However, the above methods cannot simulate both the catalytic reaction and transport phenomena at the same time, since the first-principles calculation cannot deal with the transport phenomena and molecular dynamics method cannot deal with the catalytic reaction. However, in order to establish new research field "Catalytic Reaction Engineering", both the catalytic reaction and transport phenomena should be simulated at the same time. Hence, recently we have succeeded in the development of new simulation program, which realizes the simulations of both the catalytic reaction and transport phenomena for the first time. This new simulation program is based on our original tight-binding quantum chemical molecular dynamics method. This program enables us to establish new research field "Theoretical Catalytic Reaction Engineering". The objective of this review is the introduction of the concept of "Theoretical Catalytic Reaction Engineering" and the characteristics of our new simulation program. Moreover, various successful applications of our new simulation program to the wide range of catalyst systems are also summarized.
